6-(3-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-6,7-dihydro-5H-indazol-4-one

C19H17ClN4O — CID 3939580

IUPAC6-(3-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-6,7-dihydro-5H-indazol-4-one
SMILESCc1cc(C)nc(-n2ncc3c2CC(c2cccc(Cl)c2)CC3=O)n1
InChIInChI=1S/C19H17ClN4O/c1-11-6-12(2)23-19(22-11)24-17-8-14(9-18(25)16(17)10-21-24)13-4-3-5-15(20)7-13/h3-7,10,14H,8-9H2,1-2H3
InChIKeyOWYNXKACNPELSA-UHFFFAOYSA-N
MW352.83 g/mol
LogP3.85
Rot. Bonds2

About 6-(3-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-6,7-dihydro-5H-indazol-4-one

6-(3-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-6,7-dihydro-5H-indazol-4-one (PubChem CID 3939580) has the molecular formula C19H17ClN4O and a molecular weight of 352.83 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name6-(3-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-6,7-dihydro-5H-indazol-4-one
PubChem CID3939580
Molecular FormulaC19H17ClN4O
Molecular Weight352.83 g/mol
Exact Mass352.11
IUPAC Name6-(3-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-6,7-dihydro-5H-indazol-4-one
SMILESCc1cc(C)nc(-n2ncc3c2CC(c2cccc(Cl)c2)CC3=O)n1
InChIInChI=1S/C19H17ClN4O/c1-11-6-12(2)23-19(22-11)24-17-8-14(9-18(25)16(17)10-21-24)13-4-3-5-15(20)7-13/h3-7,10,14H,8-9H2,1-2H3
InChIKeyOWYNXKACNPELSA-UHFFFAOYSA-N
XLogP3.85
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.83
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 6-(3-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-6,7-dihydro-5H-indazol-4-one (CID 3939580) is 6-(3-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 6-(3-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 6-(3-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-6,7-dihydro-5H-indazol-4-one is Cc1cc(C)nc(-n2ncc3c2CC(c2cccc(Cl)c2)CC3=O)n1.
What is the InChIKey of 6-(3-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-6,7-dihydro-5H-indazol-4-one?
The InChIKey is OWYNXKACNPELSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O/c1-11-6-12(2)23-19(22-11)24-17-8-14(9-18(25)16(17)10-21-24)13-4-3-5-15(20)7-13/h3-7,10,14H,8-9H2,1-2H3.
What are the key properties of 6-(3-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-6,7-dihydro-5H-indazol-4-one?
6-(3-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-6,7-dihydro-5H-indazol-4-one has a molecular weight of 352.83 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 3939580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).